ACCESSION: MSBNK-Athens_Univ-AU505304
RECORD_TITLE: Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5053

CH$NAME: Dioctyl Adipate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₂H₄₂O₄
CH$EXACT_MASS: 370.3083
CH$SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: CAS 103-23-1
CH$LINK: CHEBI 34675
CH$LINK: KEGG C14240
CH$LINK: PUBCHEM CID:7641
CH$LINK: INCHIKEY SAOKZLXYCUGLFA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7358

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.742 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 371.3151
MS$FOCUSED_ION: PRECURSOR_M/Z 371.3156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0a6s-6900000000-15dc5a447c6d4bfc98a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0552 C4H7+ 1 55.0542 18.21
  57.0706 C4H9+ 1 57.0699 12.51
  59.0503 C3H7O+ 1 59.0491 19.27
  69.0701 C5H9+ 1 69.0699 3.79
  71.0858 C5H11+ 1 71.0855 3.46
  83.0491 C5H7O+ 1 83.0491 -0.96
  83.3305 C2H43O+ 1 83.3308 -3.73
  101.0592 C5H9O2+ 1 101.0597 -4.99
  111.0439 C6H7O2+ 1 111.0441 -1.23
  129.0542 C6H9O3+ 1 129.0546 -3.09
  147.0672 C6H11O4+ 1 147.0652 13.83
  148.0707 C6H12O4+ 1 148.073 -15.75
  161.0845 C7H13O4+ 1 161.0808 22.82
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0552 3284 343
  57.0706 6920 724
  59.0503 696 72
  69.0701 496 51
  71.0858 3292 344
  83.0491 1684 176
  83.3305 224 23
  101.0592 4092 428
  111.0439 2420 253
  129.0542 9540 999
  147.0672 7176 751
  148.0707 604 63
  161.0845 124 12
//